4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane

C57H77Cl3F3N5S4 — CID 161320207

About 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane

4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane (PubChem CID 161320207) has the molecular formula C57H77Cl3F3N5S4 and a molecular weight of 1123.90 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane.

Molecular Properties

• Compound Name: 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane
• PubChem CID: 161320207
• Molecular Formula: C57H77Cl3F3N5S4
• Molecular Weight: 1123.90 g/mol
• Exact Mass: 1121.41
• IUPAC Name: 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane
• SMILES: CC(C)c1ccc2nc(C(F)(F)F)sc2c1Cl.CCC.CCC.CCC.CCC.Cc1nc2c(Cl)c(C(C)C)ccc2s1.Cc1nc2cc(Cl)c(C(C)C)cc2s1.[C-]#[N+]c1c(C(C)C)ccc2nc(C)sc12
• InChI: InChI=1S/C12H12N2S.C11H9ClF3NS.2C11H12ClNS.4C3H8/c1-7(2)9-5-6-10-12(11(9)13-4)15-8(3)14-10;1-5(2)6-3-4-7-9(8(6)12)17-10(16-7)11(13,14)15;1-6(2)8-4-11-10(5-9(8)12)13-7(3)14-11;1-6(2)8-4-5-9-11(10(8)12)13-7(3)14-9;4*1-3-2/h5-7H,1-3H3;3-5H,1-2H3;2*4-6H,1-3H3;4*3H2,1-2H3
• InChIKey: VKASLKYKWMYLIS-UHFFFAOYSA-N
• XLogP: 23.80
• TPSA: 55.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1123.90
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane?

The IUPAC name of 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane (CID 161320207) is 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane.

What is the SMILES notation for 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane?

The canonical SMILES for 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane is CC(C)c1ccc2nc(C(F)(F)F)sc2c1Cl.CCC.CCC.CCC.CCC.Cc1nc2c(Cl)c(C(C)C)ccc2s1.Cc1nc2cc(Cl)c(C(C)C)cc2s1.[C-]#[N+]c1c(C(C)C)ccc2nc(C)sc12.

What is the InChIKey of 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane?

The InChIKey is VKASLKYKWMYLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S.C11H9ClF3NS.2C11H12ClNS.4C3H8/c1-7(2)9-5-6-10-12(11(9)13-4)15-8(3)14-10;1-5(2)6-3-4-7-9(8(6)12)17-10(16-7)11(13,14)15;1-6(2)8-4-11-10(5-9(8)12)13-7(3)14-11;1-6(2)8-4-5-9-11(10(8)12)13-7(3)14-9;4*1-3-2/h5-7H,1-3H3;3-5H,1-2H3;2*4-6H,1-3H3;4*3H2,1-2H3.

What are the key properties of 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane?

4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane has a molecular weight of 1123.90 g/mol, XLogP of 23.80, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-methyl-5-propan-2-yl-1,3-benzothiazole;5-chloro-2-methyl-6-propan-2-yl-1,3-benzothiazole;7-chloro-6-propan-2-yl-2-(trifluoromethyl)-1,3-benzothiazole;7-isocyano-2-methyl-6-propan-2-yl-1,3-benzothiazole;propane is sourced from PubChem (CID 161320207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).